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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | difenoconazole_RS_CONF74_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.69934546; Eh | |||
 | 22-Dec-2021 | difenoconazole_RS_CONF75_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.69929820; Eh | |||
 | 22-Dec-2021 | difenoconazole_RS_CONF81_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.69935969; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF27_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.79755003; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF23_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.80012232; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF5_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.80160929; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.79905048; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF9_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.79756989; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.79995620; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.79178045; Eh |
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- 5179 Orca